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2GEH

N-Hydroxyurea, a versatile zinc binding function in the design of metalloenzyme inhibitors

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSEALED TUBE
Source detailsOXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]100
Detector technologyCCD
Collection date2006-02-06
DetectorOXFORD SAPPHIRE CCD
Wavelength(s)1.5418
Spacegroup nameP 1 21 1
Unit cell lengths42.201, 41.453, 72.268
Unit cell angles90.00, 104.40, 90.00
Refinement procedure
Resolution10.000 - 2.000
R-factor0.207
Rwork0.199
R-free0.22900
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.012
RMSD bond angle1.380
Data reduction softwareMOSFLM
Data scaling softwareSCALEPACK
Phasing softwareAMoRE
Refinement softwareREFMAC (5.1)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]15.0002.110
High resolution limit [Å]2.0002.000
Rmerge0.140
Number of reflections16061
<I/σ(I)>10
Completeness [%]98.993.9
Redundancy3.3
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.7278Tris.HCl pH 7.7-7.8, sodium 4-(hydroxymercury)benzoate , VAPOR DIFFUSION, HANGING DROP, temperature 278K

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